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BDBM50087535 3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazole-4-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide::CHEMBL160115

SMILES: COCc1onc(c1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N

InChI Key: InChIKey=JXIMXKWLTVKHDN-UHFFFAOYSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50087535   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X


(Homo sapiens (Human))
BDBM50087535
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazo...)
Show SMILES COCc1onc(c1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O5S/c1-34-13-18-21(22(30-35-18)14-5-4-6-15(11-14)23(25)26)24(31)29-20-10-9-16(12-28-20)17-7-2-3-8-19(17)36(27,32)33/h2-12H,13H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.75n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of human Coagulation factor X


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50087535
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazo...)
Show SMILES COCc1onc(c1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O5S/c1-34-13-18-21(22(30-35-18)14-5-4-6-15(11-14)23(25)26)24(31)29-20-10-9-16(12-28-20)17-7-2-3-8-19(17)36(27,32)33/h2-12H,13H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
200n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50087535
PNG
(3-(3-Carbamimidoyl-phenyl)-5-methoxymethyl-isoxazo...)
Show SMILES COCc1onc(c1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O5S/c1-34-13-18-21(22(30-35-18)14-5-4-6-15(11-14)23(25)26)24(31)29-20-10-9-16(12-28-20)17-7-2-3-8-19(17)36(27,32)33/h2-12H,13H2,1H3,(H3,25,26)(H2,27,32,33)(H,28,29,31)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.20E+4n/an/an/an/an/an/an/an/a



The DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 10: 685-9 (2000)


BindingDB Entry DOI: 10.7270/Q21V5D63
More data for this
Ligand-Target Pair